Crystallography Open Database

Information card for entry 4112784

Preview

Coordinates	4112784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl H64 K5 Mo12 O57 P2 S12
Calculated formula	Cl K5 Mo12 O54 P2 S12
Title of publication	Polyphosphate Ions Encapsulated in Oxothiomolybdate Rings: Synthesis, Structure, and Behavior in Solution
Authors of publication	Emmanuel Cadot; Marie-José Pouet; Chantal Robert-Labarre; Charlotte du Peloux; Jérôme Marrot; Francis Sécheresse
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9127 - 9134
a	9.3478 ± 0.0002 Å
b	15.9535 ± 0.0003 Å
c	24.4659 ± 0.0004 Å
α	90°
β	92.41 ± 0.001°
γ	90°
Cell volume	3645.38 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112784.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112784.cif
65197	2012-09-05	cif/ Adding structures of 4112784 via cif-deposit CGI script.	4112784.cif